MolNFT v1 · #151290 · protein
Trypanosoma cruzi proline racemase in complex with inhibitor oxopa
6HJG · Proline racemase a: “Trypanosoma cruzi proline racemase in complex with inhibitor oxopa”. X-ray diffraction, 2 ligands (SHF, PO4), 9 pockets (best druggability 0.77). MolNFT v1 #151290 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6HJG
- Type
- protein
- Length
- 728 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proline racemase a
- EC
- 5.1.1.4
- UniProt
- Q4DA80
- Ligands
- SHF, PO4
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Proline racemase a (EC 5.1.1.4) | protein | 352 | 20% helix, 37% strand | Q4DA80 |
| B | Proline racemase a (EC 5.1.1.4) | protein | 376 | 23% helix, 37% strand | Q4DA80 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 545 | 0.77 | 0.85 | 35 | empty |
| 2 | 228 | 0.59 | 0.80 | 41 | SHF |
| 3 | 53 | 0.39 | 0.81 | 19 | empty |
| 4 | 74 | 0.38 | 0.77 | 18 | empty |
| 5 | 52 | 0.36 | 0.78 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2125 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q4DA80
- Elsewhere: RCSB PDB 6HJG · PDBe 6HJG · UniProt Q4DA80
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